3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid

C12H16FNO5S — CID 106840447

IUPAC3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCCCCO
InChIInChI=1S/C12H16FNO5S/c1-8-10(13)6-9(12(16)17)7-11(8)20(18,19)14-4-2-3-5-15/h6-7,14-15H,2-5H2,1H3,(H,16,17)
InChIKeyJFPQHQDFNGYSJU-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.88
Rot. Bonds7

About 3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid

3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid (PubChem CID 106840447) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
PubChem CID106840447
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCCCCO
InChIInChI=1S/C12H16FNO5S/c1-8-10(13)6-9(12(16)17)7-11(8)20(18,19)14-4-2-3-5-15/h6-7,14-15H,2-5H2,1H3,(H,16,17)
InChIKeyJFPQHQDFNGYSJU-UHFFFAOYSA-N
XLogP0.88
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
CID 106840426
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168371
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654823
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
3-fluoro-4-methyl-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426857
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 61043671

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid?
The IUPAC name of 3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid (CID 106840447) is 3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid?
The canonical SMILES for 3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCCCCO.
What is the InChIKey of 3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid?
The InChIKey is JFPQHQDFNGYSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-8-10(13)6-9(12(16)17)7-11(8)20(18,19)14-4-2-3-5-15/h6-7,14-15H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid?
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid has a molecular weight of 305.33 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid is sourced from PubChem (CID 106840447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).